1-[bis(4-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium

C23H22F2N3O2+ — CID 7150190

IUPAC1-[bis(4-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
SMILESO=[N+]([O-])c1ccc(N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H21F2N3O2/c24-19-5-1-17(2-6-19)23(18-3-7-20(25)8-4-18)27-15-13-26(14-16-27)21-9-11-22(12-10-21)28(29)30/h1-12,23H,13-16H2/p+1
InChIKeyFBFXCJOAEITJHH-UHFFFAOYSA-O
MW410.44 g/mol
LogP3.37
Rot. Bonds5

About 1-[bis(4-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium

1-[bis(4-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium (PubChem CID 7150190) has the molecular formula C23H22F2N3O2+ and a molecular weight of 410.44 g/mol. Its IUPAC name is 1-[bis(4-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[bis(4-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
PubChem CID7150190
Molecular FormulaC23H22F2N3O2+
Molecular Weight410.44 g/mol
Exact Mass410.17
IUPAC Name1-[bis(4-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
SMILESO=[N+]([O-])c1ccc(N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H21F2N3O2/c24-19-5-1-17(2-6-19)23(18-3-7-20(25)8-4-18)27-15-13-26(14-16-27)21-9-11-22(12-10-21)28(29)30/h1-12,23H,13-16H2/p+1
InChIKeyFBFXCJOAEITJHH-UHFFFAOYSA-O
XLogP3.37
TPSA50.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium
CID 20723203
(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 7390067
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 9081888
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
N-(4-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 4991386
(1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
CID 6952641
(2S)-1,1,1-trifluoro-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7085021
1-[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 7384096
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide
CID 43957211

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium?
The IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium (CID 7150190) is 1-[bis(4-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium.
What is the SMILES notation for 1-[bis(4-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium?
The canonical SMILES for 1-[bis(4-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium is O=[N+]([O-])c1ccc(N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[bis(4-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium?
The InChIKey is FBFXCJOAEITJHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21F2N3O2/c24-19-5-1-17(2-6-19)23(18-3-7-20(25)8-4-18)27-15-13-26(14-16-27)21-9-11-22(12-10-21)28(29)30/h1-12,23H,13-16H2/p+1.
What are the key properties of 1-[bis(4-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium?
1-[bis(4-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium has a molecular weight of 410.44 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium is sourced from PubChem (CID 7150190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).